SCHEMBL3060243

SCHEMBL3060243

CCC(CC(C)=O)C(C)C

nearest known ligand 0.50

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.50
TDP1 Q9NUW8 2/20 0.50
TSHR P16473 1/20 0.32
TRPA1 O75762 1/20 0.30

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL16316004 0.85 ALDH1A1 (0.46) ALDH1A1TDP1
SCHEMBL20490035 0.79 ALDH1A1 (0.32) ALDH1A1TDP1TSHR
SCHEMBL1572826 0.79 SMN1; SMN2 (0.42) TDP1
SCHEMBL10189839 0.79 ALDH1A1 (0.50) ALDH1A1TDP1TSHRTRPA1
SCHEMBL19913381 0.77 ALDH1A1 (0.31) ALDH1A1TDP1TSHR
SCHEMBL25867918 0.77 TDP1 (0.48) ALDH1A1TDP1
SCHEMBL10489371 0.77 ECE1 (0.36) ALDH1A1TDP1TSHR
SCHEMBL17066267 0.77 TDP1 (0.42) ALDH1A1TDP1
SCHEMBL14342418 0.75 ALDH1A1 (0.41) ALDH1A1TDP1
SCHEMBL7940094 0.74 ALDH1A1 (0.43) ALDH1A1TDP1TSHRTRPA1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 12 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140336137-A1 NOVEL NITROSO COMPOUNDS AS NITROXYL DONORS AND METHODS OF USE THEREOF CARDIOXYL PHARMACEUTICALS, INC. 2014-11-13 US disclosed
US-8299250-B2 Chiral tridentate compounds, corresponding organometal complexes, method for preparing same and use of said compounds and complexes as ligands in asymmetrical catalysis ECOLE NATIONALE SUPÉRIEURE DE CHIMIE DE RENNES (FR) 2012-10-30 US disclosed
US-8299250-B2 Chiral tridentate compounds, corresponding organometal complexes, method for preparing same and use of said compounds and complexes as ligands in asymmetrical catalysis ECOLE NATIONALE SUPÉRIEURE DE CHIMIE DE RENNES (FR) 2012-10-30 US disclosed
US-8299250-B2 Chiral tridentate compounds, corresponding organometal complexes, method for preparing same and use of said compounds and complexes as ligands in asymmetrical catalysis ECOLE NATIONALE SUPÉRIEURE DE CHIMIE DE RENNES (FR) 2012-10-30 US disclosed
EP-2200986-B1 Chiral tridentate compounds, corresponding organometal complexes, method for preparing same and use of said compounds and complexes as ligands in asymmetrical catalysis ENSCR (FR) 2012-08-08 EP disclosed
US-20100267956-A1 CHIRAL TRIDENTATE COMPOUNDS, CORRESPONDING ORGANOMETAL COMPLEXES, METHOD FOR PREPARING SAME AND USE OF SAID COMPOUNDS AND COMPLEXES AS LIGANDS IN ASYMMETRICAL CATALYSIS CNRS (CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE) (FR) 2010-10-21 US disclosed
US-20100267956-A1 CHIRAL TRIDENTATE COMPOUNDS, CORRESPONDING ORGANOMETAL COMPLEXES, METHOD FOR PREPARING SAME AND USE OF SAID COMPOUNDS AND COMPLEXES AS LIGANDS IN ASYMMETRICAL CATALYSIS CNRS (CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE) (FR) 2010-10-21 US disclosed
US-20100267956-A1 CHIRAL TRIDENTATE COMPOUNDS, CORRESPONDING ORGANOMETAL COMPLEXES, METHOD FOR PREPARING SAME AND USE OF SAID COMPOUNDS AND COMPLEXES AS LIGANDS IN ASYMMETRICAL CATALYSIS CNRS (CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE) (FR) 2010-10-21 US disclosed
EP-2200986-A2 CHIRAL TRIDENTATE COMPOUNDS, CORRESPONDING ORGANOMETAL COMPLEXES, METHOD FOR PREPARING SAME AND USE OF SAID COMPOUNDS AND COMPLEXES AS LIGANDS IN ASYMMETRICAL CATALYSIS Ecole Nationale Superieure De Chimie De Rennes (FR) 2010-06-30 EP disclosed
WO-2009050284-A2 CHIRAL TRIDENTATE COMPOUNDS, CORRESPONDING ORGANOMETAL COMPLEXES, METHOD FOR PREPARING SAME AND USE OF SAID COMPOUNDS AND COMPLEXES AS LIGANDS IN ASYMMETRICAL CATALYSIS ECOLE NATIONALE SUPERIEURE DE CHIMIE DE RENNES (FR) 2009-04-23 WO disclosed
US-6380392-B1 COMPLEXES THE PENN STATE RESEARCH FOUNDATION 2002-04-30 US disclosed
WO-2001000581-A1 LIGANDS BASED ON CHIRAL 2-AMINO-2'-HYDROXY-1,1'-BINAPHTHYL AND RELATED FRAMEWORKS FOR ASYMMETRIC CATALYSIS THE PENN STATE RESEARCH FOUNDATION (US) 2001-01-04 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20140336137-A1 NOVEL NITROSO COMPOUNDS AS NITROXYL DONORS AND METHODS OF USE THEREOF NOXO1, TNNI3, HAO2 ALDH1A1 624/4885TDP1 856/4885TSHR 3830/4885
US-20100267956-A1 CHIRAL TRIDENTATE COMPOUNDS, CORRESPONDING ORGANOMETAL COMPLEXES, METHOD FOR PREPARING SAME AND USE OF SAID COMPOUNDS AND COMPLEXES AS LIGANDS IN ASYMMETRICAL CATALYSIS AOC1, C1R, AOC3 ALDH1A1 1089/4885TDP1 2161/4885TSHR 686/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.